(2S)-2-[[2-[1-(2-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]acetyl]amino]propanamide

C19H18ClN5O3 — CID 70754319

IUPAC(2S)-2-[[2-[1-(2-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]acetyl]amino]propanamide
SMILESC[C@H](NC(=O)Cn1c(-c2ccccc2)nn(-c2ccccc2Cl)c1=O)C(N)=O
InChIInChI=1S/C19H18ClN5O3/c1-12(17(21)27)22-16(26)11-24-18(13-7-3-2-4-8-13)23-25(19(24)28)15-10-6-5-9-14(15)20/h2-10,12H,11H2,1H3,(H2,21,27)(H,22,26)/t12-/m0/s1
InChIKeyHSJKYLPHROQAKO-LBPRGKRZSA-N
MW399.84 g/mol
LogP1.34
Rot. Bonds6

About (2S)-2-[[2-[1-(2-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]acetyl]amino]propanamide

(2S)-2-[[2-[1-(2-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]acetyl]amino]propanamide (PubChem CID 70754319) has the molecular formula C19H18ClN5O3 and a molecular weight of 399.84 g/mol. Its IUPAC name is (2S)-2-[[2-[1-(2-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[1-(2-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]acetyl]amino]propanamide
PubChem CID70754319
Molecular FormulaC19H18ClN5O3
Molecular Weight399.84 g/mol
Exact Mass399.11
IUPAC Name(2S)-2-[[2-[1-(2-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]acetyl]amino]propanamide
SMILESC[C@H](NC(=O)Cn1c(-c2ccccc2)nn(-c2ccccc2Cl)c1=O)C(N)=O
InChIInChI=1S/C19H18ClN5O3/c1-12(17(21)27)22-16(26)11-24-18(13-7-3-2-4-8-13)23-25(19(24)28)15-10-6-5-9-14(15)20/h2-10,12H,11H2,1H3,(H2,21,27)(H,22,26)/t12-/m0/s1
InChIKeyHSJKYLPHROQAKO-LBPRGKRZSA-N
XLogP1.34
TPSA112.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.84
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[1-(2-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]acetyl]amino]acetamide
CID 70716185
2-(2-chlorophenyl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-1,2,4-triazol-3-one
CID 70708002
2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-propylacetamide
CID 70784155
2-[(4S)-1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide
CID 98295797
4-ethyl-2-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-one
CID 70155466
2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-(3-methylbutyl)acetamide
CID 70717122
1-(2-chlorophenyl)-N-(3-methylbutyl)-3-phenylpyrazole-5-carboxamide
CID 3565109
methyl 2-[[2-(5-methyl-3-phenylpyrazol-1-yl)acetyl]amino]propanoate
CID 70669546
methyl (2S)-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]propanoate
CID 91901510
N-butan-2-yl-2-[1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 83273044
(2S)-2-[(2-phenylacetyl)amino]propanamide
CID 15719285
2-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid
CID 119348791

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[1-(2-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]acetyl]amino]propanamide?
The IUPAC name of (2S)-2-[[2-[1-(2-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]acetyl]amino]propanamide (CID 70754319) is (2S)-2-[[2-[1-(2-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]acetyl]amino]propanamide.
What is the SMILES notation for (2S)-2-[[2-[1-(2-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]acetyl]amino]propanamide?
The canonical SMILES for (2S)-2-[[2-[1-(2-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]acetyl]amino]propanamide is C[C@H](NC(=O)Cn1c(-c2ccccc2)nn(-c2ccccc2Cl)c1=O)C(N)=O.
What is the InChIKey of (2S)-2-[[2-[1-(2-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]acetyl]amino]propanamide?
The InChIKey is HSJKYLPHROQAKO-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18ClN5O3/c1-12(17(21)27)22-16(26)11-24-18(13-7-3-2-4-8-13)23-25(19(24)28)15-10-6-5-9-14(15)20/h2-10,12H,11H2,1H3,(H2,21,27)(H,22,26)/t12-/m0/s1.
What are the key properties of (2S)-2-[[2-[1-(2-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]acetyl]amino]propanamide?
(2S)-2-[[2-[1-(2-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]acetyl]amino]propanamide has a molecular weight of 399.84 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[1-(2-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]acetyl]amino]propanamide is sourced from PubChem (CID 70754319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).